3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C31H36F3N2O3S+ — CID 170313460

IUPAC3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(C)=CCN(CC=C(C)C)c1ccc2cc(/C=C/c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1C(F)(F)F
InChIInChI=1S/C31H35F3N2O3S/c1-23(2)12-19-36(20-13-24(3)4)29-11-9-27-22-26(8-10-28(27)30(29)31(32,33)34)7-6-25-14-17-35(18-15-25)16-5-21-40(37,38)39/h6-15,17-18,22H,5,16,19-21H2,1-4H3/p+1
InChIKeyJBFOSNCXJMMAAF-UHFFFAOYSA-O
MW573.70 g/mol
LogP7.33
Rot. Bonds11

About 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 170313460) has the molecular formula C31H36F3N2O3S+ and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID170313460
Molecular FormulaC31H36F3N2O3S+
Molecular Weight573.70 g/mol
Exact Mass573.24
IUPAC Name3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(C)=CCN(CC=C(C)C)c1ccc2cc(/C=C/c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1C(F)(F)F
InChIInChI=1S/C31H35F3N2O3S/c1-23(2)12-19-36(20-13-24(3)4)29-11-9-27-22-26(8-10-28(27)30(29)31(32,33)34)7-6-25-14-17-35(18-15-25)16-5-21-40(37,38)39/h6-15,17-18,22H,5,16,19-21H2,1-4H3/p+1
InChIKeyJBFOSNCXJMMAAF-UHFFFAOYSA-O
XLogP7.33
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 170313460) is 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CC(C)=CCN(CC=C(C)C)c1ccc2cc(/C=C/c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1C(F)(F)F.
What is the InChIKey of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is JBFOSNCXJMMAAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F3N2O3S/c1-23(2)12-19-36(20-13-24(3)4)29-11-9-27-22-26(8-10-28(27)30(29)31(32,33)34)7-6-25-14-17-35(18-15-25)16-5-21-40(37,38)39/h6-15,17-18,22H,5,16,19-21H2,1-4H3/p+1.
What are the key properties of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 573.70 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 170313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).